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NCID-ZINC05080991

 MMsINC code: MMs02437460
Type: Neutral
Formula: C16H22N2O6
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C16H22N2O6/c1-10(15(21)23-3)17-14(20)13(11(2)19)18-16(22)24-9-12-7-5-4-6-8-12/h4-8,10-11,13,19H,9H2,1-3H3,(H,17,20)(H,18,22)/t10-,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.36 g/mol  logS: -2.64045  SlogP: 0.6063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550738  Sterimol/B1: 2.56133  Sterimol/B2: 2.67974  Sterimol/B3: 4.76556
  Sterimol/B4: 8.00209  Sterimol/L: 19.2689 
 
 Surface and Volume Properties
  Accessible surface: 622.172  Positive charged surface: 425.15  Negative charged surface: 197.022  Volume: 318.125
  Hydrophobic surface: 430.681  Hydrophilic surface: 191.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.